2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid

C9H12O4 — CID 141415362

IUPAC2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCOC(=O)C1=CCCCC1C(=O)O
InChIInChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyXOPURVUNZASSFE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds2

About 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid

2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid (PubChem CID 141415362) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid
PubChem CID141415362
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCOC(=O)C1=CCCCC1C(=O)O
InChIInChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyXOPURVUNZASSFE-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid (CID 141415362) is 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid is COC(=O)C1=CCCCC1C(=O)O.
What is the InChIKey of 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is XOPURVUNZASSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid?
2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 141415362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).